Dear Shi,
I don't understand exactly what is the Converge problem in your case.
I guess you mean the CG optimization is not converged, and if so,
I suggest you increase your MeshCutoff to get accurate force and
the CG optimization may converge.
Best regards,
xianghjun
Shi, Ning wrote:
Dear All,
I am doing some calculations on HfO2,and the calculation is difficult to
converge, Here is my input parameter related to SCF and CG:
DM.MixingWeight 0.04
DM.NumberPulay 3
MD.MaxCGDispl 0.03 Ang
MD.MaxForceTol 0.04 eV/Ang eV
The calculation was terminated after 1 CG step, but the SCF looks ok. Any of
your suggestion will be highly apprecated. Thank in advance. The output file
are as following:
________________________________________________________________________________
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -10188.4271 -10188.2734 -10188.2734 0.0322 -2.6475
timer: Routine,Calls,Time,% = IterSCF 1 677.990 93.75
siesta: 2 -10305.6132 -10186.9862 -10187.0747 1.7122 -4.3491
siesta: 3 -10188.4423 -10188.2241 -10188.3027 0.0543 -2.6480
siesta: 4 -10188.4471 -10188.2474 -10188.3414 0.0650 -2.6473
siesta: 5 -10188.4301 -10188.2314 -10188.3259 0.0383 -2.6486
siesta: 6 -10188.4234 -10188.2371 -10188.3271 0.0182 -2.6487
siesta: 7 -10188.4220 -10188.3160 -10188.4030 0.0117 -2.6474
siesta: 8 -10188.4279 -10188.4317 -10188.5180 0.0321 -2.6464
siesta: 9 -10188.4283 -10188.4278 -10188.5158 0.0342 -2.6467
siesta: 10 -10188.4252 -10188.2192 -10188.3076 0.0239 -2.6500
siesta: 11 -10188.4221 -10188.2632 -10188.3511 0.0116 -2.6504
siesta: 12 -10188.4222 -10188.3024 -10188.3890 0.0138 -2.6492
siesta: 13 -10188.4216 -10188.2824 -10188.3692 0.0079 -2.6498
siesta: 14 -10188.4257 -10188.2279 -10188.3144 0.0291 -2.6500
siesta: 15 -10188.4234 -10188.3086 -10188.3970 0.0191 -2.6488
siesta: 16 -10188.4216 -10188.2839 -10188.3712 0.0093 -2.6496
siesta: 17 -10188.4214 -10188.2751 -10188.3617 0.0047 -2.6497
siesta: 18 -10188.4214 -10188.3194 -10188.4058 0.0045 -2.6494
siesta: 19 -10188.4214 -10188.3513 -10188.4377 0.0047 -2.6495
siesta: 20 -10188.4214 -10188.3621 -10188.4485 0.0078 -2.6497
siesta: 21 -10188.4214 -10188.3984 -10188.4851 0.0038 -2.6499
siesta: 22 -10188.4214 -10188.4101 -10188.4965 0.0018 -2.6502
siesta: 23 -10188.4213 -10188.4221 -10188.5086 0.0018 -2.6504
siesta: 24 -10188.4212 -10188.4266 -10188.5131 0.0025 -2.6505
siesta: 25 -10188.4212 -10188.4286 -10188.5152 0.0020 -2.6505
siesta: 26 -10188.4211 -10188.4335 -10188.5200 0.0020 -2.6506
siesta: 27 -10188.4210 -10188.4360 -10188.5225 0.0017 -2.6505
siesta: 28 -10188.4210 -10188.4369 -10188.5234 0.0017 -2.6504
siesta: 29 -10188.4211 -10188.4427 -10188.5293 0.0024 -2.6505
siesta: 30 -10188.4210 -10188.4400 -10188.5266 0.0006 -2.6502
siesta: 31 -10188.4211 -10188.4395 -10188.5260 0.0008 -2.6500
siesta: 32 -10188.4211 -10188.4372 -10188.5237 0.0008 -2.6498
siesta: 33 -10188.4212 -10188.4309 -10188.5174 0.0018 -2.6495
siesta: 34 -10188.4212 -10188.4368 -10188.5233 0.0014 -2.6496
siesta: 35 -10188.4212 -10188.4276 -10188.5141 0.0012 -2.6493
siesta: 36 -10188.4212 -10188.4269 -10188.5134 0.0012 -2.6493
siesta: 37 -10188.4212 -10188.4300 -10188.5165 0.0005 -2.6495
siesta: 38 -10188.4212 -10188.4304 -10188.5169 0.0004 -2.6496
siesta: 39 -10188.4212 -10188.4311 -10188.5176 0.0005 -2.6498
siesta: 40 -10188.4212 -10188.4302 -10188.5167 0.0010 -2.6497
siesta: 41 -10188.4211 -10188.4193 -10188.5058 0.0004 -2.6495
siesta: 42 -10188.4211 -10188.4194 -10188.5059 0.0003 -2.6496
siesta: 43 -10188.4211 -10188.4199 -10188.5064 0.0005 -2.6498
siesta: 44 -10188.4211 -10188.4200 -10188.5065 0.0006 -2.6498
siesta: 45 -10188.4211 -10188.4201 -10188.5066 0.0005 -2.6498
siesta: 46 -10188.4211 -10188.4203 -10188.5069 0.0004 -2.6498
siesta: 47 -10188.4211 -10188.4204 -10188.5070 0.0003 -2.6498
siesta: 48 -10188.4211 -10188.4205 -10188.5070 0.0005 -2.6499
siesta: 49 -10188.4211 -10188.4203 -10188.5068 0.0003 -2.6498
siesta: E_KS(eV) = -10188.4203
siesta: E_KS - E_eggbox = -10188.4203
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 0.451177 -0.016938 0.453258
----------------------------------------
Max 0.181010
Res 0.049561 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.181010 constrained
iocg: Reading CG continuation file
cgvc: Finished line minimization 11. Mean atomic displacement = 0.0221
* Maximum dynamic memory allocated = 219 MB
siesta: ==============================
Begin CG move = 1
==============================
superc: Internal auxiliary supercell: 5 x 1 x 5 = 25
superc: Number of atoms, orbitals, and projectors: 800 11000 12800
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -10188.4342 -10188.2917 -10188.3782 0.0311 -2.6551
siesta: 2 -10189.2733 -10188.3615 -10188.4483 0.2405 -2.5374
siesta: 3 -10188.4478 -10188.3009 -10188.3672 0.0714 -2.6432
siesta: 4 -10188.4278 -10188.3035 -10188.3977 0.0435 -2.6413
siesta: 5 -10188.4268 -10188.3136 -10188.4028 0.0502 -2.6321
siesta: 6 -10188.4205 -10188.3399 -10188.4311 0.0320 -2.6144
siesta: 7 -10188.4160 -10188.3394 -10188.4302 0.0161 -2.6191
siesta: 8 -10188.4171 -10188.3548 -10188.4440 0.0155 -2.6190
siesta: 9 -10188.4180 -10188.3903 -10188.4800 0.0149 -2.6286
siesta: 10 -10188.4162 -10188.3987 -10188.4892 0.0157 -2.6380
siesta: 11 -10188.4561 -10188.3874 -10188.4776 0.0745 -2.6430
siesta: 12 -10188.4146 -10188.4034 -10188.5010 0.0060 -2.6451
siesta: 13 -10188.4148 -10188.4030 -10188.4921 0.0090 -2.6434
siesta: 14 -10188.4147 -10188.4027 -10188.4920 0.0068 -2.6432
siesta: 15 -10188.4147 -10188.4018 -10188.4909 0.0033 -2.6406
siesta: 16 -10188.4148 -10188.4021 -10188.4909 0.0021 -2.6396
siesta: 17 -10188.4147 -10188.4045 -10188.4932 0.0052 -2.6390
siesta: 18 -10188.4149 -10188.4045 -10188.4935 0.0025 -2.6370
siesta: 19 -10188.4146 -10188.4069 -10188.4956 0.0018 -2.6359
siesta: 20 -10188.4145 -10188.4089 -10188.4977 0.0015 -2.6356
siesta: 21 -10188.4145 -10188.4121 -10188.5010 0.0035 -2.6355
siesta: 22 -10188.4145 -10188.4114 -10188.5005 0.0012 -2.6355
siesta: 23 -10188.4145 -10188.4132 -10188.5022 0.0008 -2.6357
siesta: 24 -10188.4145 -10188.4145 -10188.5036 0.0006 -2.6361
siesta: 25 -10188.4145 -10188.4150 -10188.5041 0.0010 -2.6364
siesta: 26 -10188.4145 -10188.4151 -10188.5042 0.0010 -2.6364
siesta: 27 -10188.4146 -10188.4156 -10188.5047 0.0004 -2.6368
siesta: 28 -10188.4146 -10188.4157 -10188.5047 0.0004 -2.6369
siesta: 29 -10188.4146 -10188.4159 -10188.5049 0.0003 -2.6371
siesta: 30 -10188.4147 -10188.4159 -10188.5049 0.0003 -2.6371
siesta: 31 -10188.4146 -10188.4159 -10188.5049 0.0002 -2.6371
siesta: 32 -10188.4146 -10188.4159 -10188.5049 0.0003 -2.6371
siesta: 33 -10188.4146 -10188.4159 -10188.5049 0.0002 -2.6371
siesta: 34 -10188.4145 -10188.4158 -10188.5047 0.0003 -2.6371
siesta: 35 -10188.4146 -10188.4158 -10188.5047 0.0002 -2.6371
siesta: 36 -10188.4146 -10188.4157 -10188.5046 0.0002 -2.6371
siesta: 37 -10188.4145 -10188.4156 -10188.5045 0.0002 -2.6371
siesta: 38 -10188.4145 -10188.4155 -10188.5044 0.0002 -2.6371
siesta: 39 -10188.4146 -10188.4155 -10188.5044 0.0001 -2.6370
siesta: 40 -10188.4145 -10188.4152 -10188.5041 0.0001 -2.6370
______________________________________________________________________________
______________________________________________________________________________
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H. J. Xiang
Ph.D. Candidate,
Hefei National Laboratory For Physical Sciences at Microscale,
University of Science and Technology of China,
Hefei, Anhui, 230026,
People's Republic of China
Tel.: 86-551-3606428
Fax.: 86-551-3602969
E-mail: [EMAIL PROTECTED]
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